REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ocz_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N -1.171 114.523 115.700 -0.010 0.000 4.185 2 S HA 0.966 5.436 4.470 -0.000 0.000 0.278 2 S C -1.078 173.513 174.600 -0.015 0.000 1.080 2 S CA 0.846 59.039 58.200 -0.011 0.000 1.356 2 S CB 0.855 64.049 63.200 -0.011 0.000 1.483 2 S HN 2.780 nan 8.310 nan 0.000 0.715 3 A N -0.465 122.345 122.820 -0.017 0.000 2.581 3 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 3 A C -0.674 176.895 177.584 -0.025 0.000 1.022 3 A CA 0.264 52.287 52.037 -0.023 0.000 0.833 3 A CB 0.090 19.076 19.000 -0.023 0.000 1.208 3 A HN 1.861 nan 8.150 nan 0.000 0.388 4 A N 2.151 124.954 122.820 -0.029 0.000 2.869 4 A HA 0.420 4.740 4.320 -0.000 0.000 0.197 4 A C 0.185 177.748 177.584 -0.034 0.000 0.953 4 A CA 0.283 52.303 52.037 -0.029 0.000 1.218 4 A CB -0.600 18.387 19.000 -0.022 0.000 1.249 4 A HN 1.486 nan 8.150 nan 0.000 0.512 5 K N 0.720 121.092 120.400 -0.046 0.000 1.964 5 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 5 K C 1.233 177.806 176.600 -0.045 0.000 1.151 5 K CA 0.377 56.632 56.287 -0.053 0.000 1.269 5 K CB -1.061 31.391 32.500 -0.081 0.000 1.112 5 K HN 1.026 nan 8.250 nan 0.000 0.231 6 G N 2.588 111.373 108.800 -0.026 0.000 2.679 6 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.373 6 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.373 6 G C -0.333 174.563 174.900 -0.006 0.000 1.114 6 G CA 1.207 46.302 45.100 -0.009 0.000 0.898 6 G HN 0.740 nan 8.290 nan 0.000 0.648 7 D N -0.702 119.717 120.400 0.032 0.000 2.646 7 D HA 0.563 5.203 4.640 -0.000 0.000 0.245 7 D C -0.676 175.723 176.300 0.165 0.000 1.099 7 D CA -0.183 53.858 54.000 0.068 0.000 0.849 7 D CB 0.722 41.594 40.800 0.120 0.000 1.448 7 D HN 0.713 nan 8.370 nan 0.000 0.489 8 H N 0.865 119.898 119.070 -0.061 0.000 4.073 8 H HA 0.229 4.785 4.556 -0.000 0.000 0.373 8 H C -0.112 175.090 175.328 -0.211 0.000 0.989 8 H CA 0.609 56.598 56.048 -0.099 0.000 1.163 8 H CB -0.689 29.052 29.762 -0.035 0.000 1.313 8 H HN 0.548 nan 8.280 nan 0.000 0.371 9 G N 1.879 110.486 108.800 -0.321 0.000 5.414 9 G HA2 0.573 4.533 3.960 -0.000 0.000 0.202 9 G HA3 0.573 4.533 3.960 -0.000 0.000 0.202 9 G C -0.019 174.625 174.900 -0.426 0.000 0.727 9 G CA 0.261 45.087 45.100 -0.457 0.000 0.670 9 G HN 0.882 nan 8.290 nan 0.000 0.442 10 G N 0.216 108.775 108.800 -0.402 0.000 2.702 10 G HA2 0.673 4.633 3.960 -0.000 0.000 0.296 10 G HA3 0.673 4.633 3.960 -0.000 0.000 0.296 10 G C -0.028 174.918 174.900 0.078 0.000 1.463 10 G CA 0.547 45.611 45.100 -0.060 0.000 0.890 10 G HN 1.655 nan 8.290 nan 0.000 0.534 11 T N -1.696 113.073 114.554 0.358 0.000 0.604 11 T HA 0.320 4.670 4.350 -0.000 0.000 0.769 11 T C 0.853 175.706 174.700 0.256 0.000 0.992 11 T CA 1.170 63.462 62.100 0.320 0.000 4.043 11 T CB -0.696 68.280 68.868 0.181 0.000 2.285 11 T HN 2.937 nan 8.240 nan 0.000 0.397 12 G N 2.181 111.153 108.800 0.287 0.000 3.400 12 G HA2 0.497 4.457 3.960 -0.000 0.000 0.679 12 G HA3 0.497 4.457 3.960 -0.000 0.000 0.679 12 G C 0.579 175.642 174.900 0.272 0.000 1.239 12 G CA 0.381 45.606 45.100 0.209 0.000 1.049 12 G HN 2.007 nan 8.290 nan 0.000 0.539 13 A N 2.657 125.605 122.820 0.214 0.000 1.917 13 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 13 A C 2.376 180.073 177.584 0.189 0.000 1.182 13 A CA 2.555 54.721 52.037 0.216 0.000 0.633 13 A CB -0.305 18.771 19.000 0.127 0.000 0.819 13 A HN 1.472 nan 8.150 nan 0.000 0.448 14 R N -0.809 119.763 120.500 0.119 0.000 2.091 14 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 14 R C 2.077 178.435 176.300 0.097 0.000 1.136 14 R CA 2.325 58.472 56.100 0.077 0.000 0.959 14 R CB -0.911 29.395 30.300 0.010 0.000 0.856 14 R HN 0.419 nan 8.270 nan 0.000 0.437 15 T N -0.502 114.101 114.554 0.083 0.000 2.788 15 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 15 T C 1.088 175.741 174.700 -0.079 0.000 1.044 15 T CA 1.612 63.733 62.100 0.035 0.000 1.139 15 T CB -0.271 68.568 68.868 -0.048 0.000 0.867 15 T HN 0.449 nan 8.240 nan 0.000 0.454 16 W N 1.343 122.701 121.300 0.097 0.000 2.436 16 W HA 0.112 4.772 4.660 -0.000 0.000 0.284 16 W C 2.684 179.205 176.519 0.003 0.000 1.225 16 W CA -0.013 57.354 57.345 0.037 0.000 1.271 16 W CB -0.063 29.401 29.460 0.007 0.000 1.114 16 W HN 0.001 nan 8.180 nan 0.000 0.559 17 R N -0.013 120.604 120.500 0.195 0.000 2.092 17 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 17 R C 2.058 178.439 176.300 0.135 0.000 1.119 17 R CA 1.210 57.353 56.100 0.072 0.000 0.970 17 R CB -1.087 29.290 30.300 0.128 0.000 0.864 17 R HN 0.173 nan 8.270 nan 0.000 0.440 18 F N 1.900 121.859 119.950 0.015 0.000 2.075 18 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 18 F C 2.050 177.845 175.800 -0.008 0.000 1.113 18 F CA 1.333 59.349 58.000 0.026 0.000 1.218 18 F CB -0.728 38.261 39.000 -0.019 0.000 0.984 18 F HN -0.051 nan 8.300 nan 0.000 0.472 19 L N -0.910 120.259 121.223 -0.090 0.000 2.083 19 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 19 L C 2.235 179.054 176.870 -0.084 0.000 1.083 19 L CA 1.596 56.315 54.840 -0.201 0.000 0.752 19 L CB -1.533 40.391 42.059 -0.225 0.000 0.899 19 L HN 0.094 nan 8.230 nan 0.000 0.433 20 T N 0.416 114.929 114.554 -0.068 0.000 2.607 20 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 20 T C 1.493 176.115 174.700 -0.131 0.000 1.049 20 T CA 1.828 63.822 62.100 -0.177 0.000 1.162 20 T CB -0.341 68.267 68.868 -0.433 0.000 0.863 20 T HN 0.146 nan 8.240 nan 0.000 0.424 21 F N 0.679 120.672 119.950 0.071 0.000 2.664 21 F HA 0.366 4.893 4.527 -0.000 0.000 0.296 21 F C 2.416 178.234 175.800 0.030 0.000 1.125 21 F CA -0.208 57.828 58.000 0.060 0.000 1.444 21 F CB -0.722 38.332 39.000 0.090 0.000 1.114 21 F HN 0.225 nan 8.300 nan 0.000 0.576 22 G N -0.842 108.039 108.800 0.134 0.000 2.595 22 G HA2 0.104 4.064 3.960 -0.000 0.000 0.213 22 G HA3 0.104 4.064 3.960 -0.000 0.000 0.213 22 G C 1.228 176.072 174.900 -0.093 0.000 1.141 22 G CA 0.679 45.760 45.100 -0.032 0.000 0.806 22 G HN 0.279 nan 8.290 nan 0.000 0.530 23 L N -0.534 120.633 121.223 -0.093 0.000 3.031 23 L HA 0.673 5.013 4.340 -0.000 0.000 0.167 23 L C 2.785 179.637 176.870 -0.030 0.000 1.203 23 L CA 1.296 56.088 54.840 -0.080 0.000 0.857 23 L CB -0.754 41.233 42.059 -0.120 0.000 1.368 23 L HN 0.085 nan 8.230 nan 0.000 0.534 24 A N 0.869 123.675 122.820 -0.022 0.000 1.883 24 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 24 A C 2.193 179.788 177.584 0.018 0.000 1.339 24 A CA 3.065 55.102 52.037 0.000 0.000 0.692 24 A CB -1.563 17.437 19.000 0.000 0.000 0.845 24 A HN 0.550 nan 8.150 nan 0.000 0.467 25 L N -0.790 120.460 121.223 0.046 0.000 2.017 25 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 25 L C -0.262 176.639 176.870 0.050 0.000 1.073 25 L CA 1.761 56.646 54.840 0.074 0.000 0.745 25 L CB -1.714 40.440 42.059 0.157 0.000 0.894 25 L HN 0.265 nan 8.230 nan 0.000 0.432 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 1.758 179.052 177.300 -0.009 0.000 1.150 26 P CA 1.374 64.482 63.100 0.013 0.000 0.843 26 P CB 0.088 31.792 31.700 0.006 0.000 0.787 27 S N -0.496 115.198 115.700 -0.009 0.000 2.351 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 27 S C 1.996 176.585 174.600 -0.018 0.000 1.035 27 S CA 1.639 59.828 58.200 -0.019 0.000 1.031 27 S CB -1.458 61.734 63.200 -0.014 0.000 0.928 27 S HN -0.036 nan 8.310 nan 0.000 0.433 28 V N 2.258 122.171 119.914 -0.002 0.000 2.546 28 V HA -0.263 3.857 4.120 -0.000 0.000 0.254 28 V C 2.516 178.605 176.094 -0.008 0.000 1.076 28 V CA 1.711 64.013 62.300 0.004 0.000 1.087 28 V CB -1.440 30.398 31.823 0.024 0.000 0.674 28 V HN 0.549 nan 8.190 nan 0.000 0.470 29 A N -0.151 122.659 122.820 -0.016 0.000 1.854 29 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 29 A C 2.205 179.729 177.584 -0.100 0.000 1.192 29 A CA 1.476 53.487 52.037 -0.044 0.000 0.611 29 A CB -0.453 18.528 19.000 -0.031 0.000 0.832 29 A HN 0.456 nan 8.150 nan 0.000 0.442 30 L N -0.479 120.690 121.223 -0.089 0.000 1.956 30 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 30 L C 2.771 179.561 176.870 -0.134 0.000 1.073 30 L CA 1.777 56.547 54.840 -0.117 0.000 0.762 30 L CB -0.919 41.090 42.059 -0.084 0.000 0.889 30 L HN 0.480 nan 8.230 nan 0.000 0.433 31 C N -0.856 118.390 119.300 -0.089 0.000 2.403 31 C HA -0.181 4.279 4.460 -0.000 0.000 0.282 31 C C 2.916 177.859 174.990 -0.078 0.000 1.297 31 C CA 1.381 60.353 59.018 -0.077 0.000 1.785 31 C CB -1.081 26.636 27.740 -0.038 0.000 1.963 31 C HN 0.557 nan 8.230 nan 0.000 0.507 32 T N 0.655 115.162 114.554 -0.079 0.000 2.851 32 T HA -0.071 4.279 4.350 -0.000 0.000 0.262 32 T C 1.691 176.273 174.700 -0.196 0.000 1.043 32 T CA 1.031 63.111 62.100 -0.034 0.000 1.140 32 T CB -0.238 68.651 68.868 0.034 0.000 0.872 32 T HN 0.507 nan 8.240 nan 0.000 0.446 33 L N 1.933 122.892 121.223 -0.440 0.000 1.994 33 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 33 L C 2.213 178.750 176.870 -0.556 0.000 1.071 33 L CA 2.060 56.402 54.840 -0.830 0.000 0.745 33 L CB -0.675 41.021 42.059 -0.606 0.000 0.892 33 L HN 0.245 nan 8.230 nan 0.000 0.431 34 N N -0.730 117.761 118.700 -0.349 0.000 2.011 34 N HA -0.277 4.463 4.740 -0.000 0.000 0.199 34 N C 1.748 177.084 175.510 -0.291 0.000 1.047 34 N CA 2.357 55.208 53.050 -0.332 0.000 0.863 34 N CB -0.517 37.823 38.487 -0.245 0.000 1.056 34 N HN 0.373 nan 8.380 nan 0.000 0.427 35 S N -1.285 114.339 115.700 -0.127 0.000 2.493 35 S HA -0.081 4.389 4.470 -0.000 0.000 0.243 35 S C 0.889 175.577 174.600 0.146 0.000 0.991 35 S CA 1.133 59.336 58.200 0.005 0.000 0.957 35 S CB -0.472 62.759 63.200 0.051 0.000 0.756 35 S HN 0.767 nan 8.310 nan 0.000 0.521 36 W N -0.370 120.900 121.300 -0.050 0.000 2.975 36 W HA 0.469 5.129 4.660 -0.000 0.000 0.316 36 W C 0.455 176.974 176.519 0.000 0.000 1.131 36 W CA -0.450 56.885 57.345 -0.017 0.000 1.624 36 W CB -0.611 28.839 29.460 -0.017 0.000 1.038 36 W HN 0.073 nan 8.180 nan 0.000 0.571 37 L N 1.338 122.619 121.223 0.097 0.000 2.627 37 L HA 0.157 4.497 4.340 -0.000 0.000 0.233 37 L C 0.629 177.717 176.870 0.363 0.000 1.144 37 L CA 1.105 56.017 54.840 0.119 0.000 0.892 37 L CB -0.822 41.180 42.059 -0.095 0.000 1.039 37 L HN 0.033 nan 8.230 nan 0.000 0.442 38 H N -3.354 115.782 119.070 0.109 0.000 3.182 38 H HA 0.284 4.840 4.556 -0.000 0.000 0.254 38 H C 1.087 176.468 175.328 0.089 0.000 1.197 38 H CA -0.096 56.000 56.048 0.080 0.000 1.061 38 H CB 0.003 29.800 29.762 0.058 0.000 1.722 38 H HN 0.129 nan 8.280 nan 0.000 0.662 39 S N 0.101 115.939 115.700 0.230 0.000 3.811 39 S HA 0.310 4.780 4.470 -0.000 0.000 0.205 39 S C 1.190 175.818 174.600 0.047 0.000 1.445 39 S CA 0.026 58.304 58.200 0.131 0.000 1.097 39 S CB -0.285 62.986 63.200 0.119 0.000 1.350 39 S HN 0.377 nan 8.310 nan 0.000 0.471 40 G N 0.862 109.703 108.800 0.069 0.000 3.311 40 G HA2 0.376 4.336 3.960 -0.000 0.000 0.169 40 G HA3 0.376 4.336 3.960 -0.000 0.000 0.169 40 G C -0.419 174.505 174.900 0.040 0.000 1.852 40 G CA -0.593 44.530 45.100 0.037 0.000 1.010 40 G HN 0.704 nan 8.290 nan 0.000 0.530 41 H N -0.866 118.221 119.070 0.029 0.000 3.151 41 H HA 0.253 4.809 4.556 -0.000 0.000 0.333 41 H C -0.648 174.690 175.328 0.017 0.000 1.093 41 H CA -1.156 54.904 56.048 0.022 0.000 1.342 41 H CB 1.876 31.645 29.762 0.011 0.000 1.983 41 H HN 0.516 nan 8.280 nan 0.000 0.503 42 R N 3.320 123.880 120.500 0.100 0.000 2.539 42 R HA 0.115 4.455 4.340 -0.000 0.000 0.275 42 R C -0.679 175.598 176.300 -0.039 0.000 1.077 42 R CA -0.289 55.825 56.100 0.024 0.000 1.097 42 R CB 0.568 30.881 30.300 0.022 0.000 1.018 42 R HN 0.530 nan 8.270 nan 0.000 0.483 43 E N 3.327 123.517 120.200 -0.016 0.000 2.316 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.275 43 E C -0.002 176.572 176.600 -0.044 0.000 1.029 43 E CA -0.272 56.105 56.400 -0.038 0.000 0.871 43 E CB 0.693 30.384 29.700 -0.015 0.000 1.022 43 E HN 0.534 nan 8.360 nan 0.000 0.418 44 R N 3.128 123.568 120.500 -0.099 0.000 2.486 44 R HA 0.081 4.421 4.340 -0.000 0.000 0.303 44 R C -2.108 174.210 176.300 0.029 0.000 0.958 44 R CA -1.003 55.044 56.100 -0.089 0.000 1.077 44 R CB -0.779 29.315 30.300 -0.345 0.000 0.921 44 R HN 0.010 nan 8.270 nan 0.000 0.406 45 P HA -0.075 nan 4.420 nan 0.000 0.261 45 P C -0.504 176.967 177.300 0.285 0.000 1.173 45 P CA 0.395 63.606 63.100 0.184 0.000 0.760 45 P CB 0.607 32.411 31.700 0.174 0.000 0.783 46 A N 4.040 126.976 122.820 0.194 0.000 2.546 46 A HA 0.079 4.399 4.320 -0.000 0.000 0.243 46 A C -0.090 177.650 177.584 0.259 0.000 1.063 46 A CA -0.042 52.126 52.037 0.220 0.000 0.757 46 A CB -0.695 18.382 19.000 0.128 0.000 0.991 46 A HN 0.533 nan 8.150 nan 0.000 0.503 47 F N 3.361 123.412 119.950 0.168 0.000 2.467 47 F HA 0.477 5.004 4.527 -0.000 0.000 0.362 47 F C -0.128 175.642 175.800 -0.050 0.000 1.090 47 F CA -0.621 57.400 58.000 0.034 0.000 1.202 47 F CB 0.726 39.734 39.000 0.014 0.000 1.113 47 F HN 0.520 nan 8.300 nan 0.000 0.541 48 I N 8.775 128.997 120.570 -0.580 0.000 2.500 48 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 48 I C -2.513 173.034 176.117 -0.949 0.000 1.063 48 I CA -2.969 57.977 61.300 -0.591 0.000 1.062 48 I CB 1.824 39.475 38.000 -0.582 0.000 1.223 48 I HN 0.379 nan 8.210 nan 0.000 0.435 49 P HA -0.017 nan 4.420 nan 0.000 0.251 49 P C -0.747 176.225 177.300 -0.546 0.000 1.624 49 P CA 0.255 63.038 63.100 -0.528 0.000 0.907 49 P CB -0.832 30.789 31.700 -0.131 0.000 1.867 50 Y N 0.766 120.793 120.300 -0.454 0.000 2.683 50 Y HA -0.079 4.471 4.550 -0.000 0.000 0.340 50 Y C 2.384 178.036 175.900 -0.414 0.000 1.245 50 Y CA 0.522 58.408 58.100 -0.357 0.000 1.485 50 Y CB 0.134 38.435 38.460 -0.264 0.000 1.328 50 Y HN 0.277 nan 8.280 nan 0.000 0.603 51 H N 1.239 120.437 119.070 0.215 0.000 2.448 51 H HA -0.081 4.475 4.556 -0.000 0.000 0.292 51 H C 1.710 177.097 175.328 0.099 0.000 1.035 51 H CA 1.493 57.612 56.048 0.117 0.000 1.349 51 H CB -0.010 29.817 29.762 0.108 0.000 1.425 51 H HN 0.765 nan 8.280 nan 0.000 0.539 52 H N -0.306 118.829 119.070 0.109 0.000 2.556 52 H HA 0.217 4.773 4.556 -0.000 0.000 0.273 52 H C 0.326 175.661 175.328 0.012 0.000 1.030 52 H CA 0.104 56.178 56.048 0.042 0.000 1.156 52 H CB -0.404 29.358 29.762 -0.001 0.000 1.326 52 H HN 0.170 nan 8.280 nan 0.000 0.609 53 L N -0.432 120.610 121.223 -0.301 0.000 2.277 53 L HA 0.373 4.713 4.340 -0.000 0.000 0.254 53 L C 0.518 177.326 176.870 -0.104 0.000 1.044 53 L CA -1.594 53.092 54.840 -0.257 0.000 0.842 53 L CB 1.445 43.284 42.059 -0.368 0.000 1.422 53 L HN -0.082 nan 8.230 nan 0.000 0.422 54 R N 0.448 120.918 120.500 -0.050 0.000 3.610 54 R HA -0.147 4.193 4.340 -0.000 0.000 0.274 54 R C -0.394 175.923 176.300 0.027 0.000 1.123 54 R CA 0.422 56.529 56.100 0.012 0.000 0.747 54 R CB -2.094 28.207 30.300 0.001 0.000 1.149 54 R HN 0.348 nan 8.270 nan 0.000 0.471 55 I N 1.174 121.760 120.570 0.028 0.000 2.815 55 I HA -0.067 4.103 4.170 -0.000 0.000 0.291 55 I C 0.775 176.882 176.117 -0.017 0.000 1.209 55 I CA 0.819 62.130 61.300 0.018 0.000 1.431 55 I CB 0.346 38.361 38.000 0.025 0.000 1.351 55 I HN 0.108 nan 8.210 nan 0.000 0.585 56 R N 4.334 124.799 120.500 -0.059 0.000 2.810 56 R HA 0.171 4.511 4.340 -0.000 0.000 0.280 56 R C 0.323 176.545 176.300 -0.130 0.000 1.517 56 R CA -0.223 55.788 56.100 -0.149 0.000 1.063 56 R CB 1.399 31.618 30.300 -0.136 0.000 1.275 56 R HN 0.770 nan 8.270 nan 0.000 0.464 57 T N -2.002 112.465 114.554 -0.146 0.000 3.022 57 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 57 T C 0.542 175.163 174.700 -0.133 0.000 1.060 57 T CA 0.129 62.166 62.100 -0.106 0.000 1.013 57 T CB 0.775 69.599 68.868 -0.074 0.000 0.982 57 T HN 0.369 nan 8.240 nan 0.000 0.508 58 K N 1.735 122.008 120.400 -0.211 0.000 2.580 58 K HA 0.382 4.702 4.320 -0.000 0.000 0.258 58 K C -3.156 173.219 176.600 -0.374 0.000 0.936 58 K CA -1.467 54.687 56.287 -0.222 0.000 0.852 58 K CB 1.732 34.136 32.500 -0.159 0.000 1.329 58 K HN -0.111 nan 8.250 nan 0.000 0.430 59 P HA 0.043 nan 4.420 nan 0.000 0.264 59 P C -0.626 176.429 177.300 -0.409 0.000 1.193 59 P CA 0.045 62.932 63.100 -0.356 0.000 0.763 59 P CB 0.111 31.694 31.700 -0.196 0.000 0.810 60 F N 1.133 120.833 119.950 -0.417 0.000 2.572 60 F HA -0.027 4.500 4.527 -0.000 0.000 0.370 60 F C 1.866 177.265 175.800 -0.667 0.000 1.103 60 F CA 0.343 57.858 58.000 -0.809 0.000 1.286 60 F CB -0.109 38.038 39.000 -1.421 0.000 1.105 60 F HN 0.281 nan 8.300 nan 0.000 0.583 61 S N 2.392 117.984 115.700 -0.180 0.000 3.033 61 S HA 0.222 4.692 4.470 -0.000 0.000 0.258 61 S C -1.010 173.833 174.600 0.405 0.000 1.207 61 S CA -0.520 57.775 58.200 0.159 0.000 1.248 61 S CB -1.379 61.998 63.200 0.294 0.000 0.932 61 S HN 0.616 nan 8.310 nan 0.000 0.472 62 W N -2.451 118.948 121.300 0.165 0.000 3.818 62 W HA 0.632 5.292 4.660 -0.000 0.000 0.283 62 W C 0.169 176.740 176.519 0.086 0.000 1.265 62 W CA -0.420 56.990 57.345 0.108 0.000 1.226 62 W CB 0.140 29.664 29.460 0.106 0.000 1.281 62 W HN 0.617 nan 8.180 nan 0.000 0.539 63 G N 2.799 111.725 108.800 0.210 0.000 2.528 63 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.262 63 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.262 63 G C 0.371 175.302 174.900 0.053 0.000 1.200 63 G CA 0.847 46.018 45.100 0.118 0.000 0.951 63 G HN 1.419 nan 8.290 nan 0.000 0.566 64 D N 1.626 122.061 120.400 0.058 0.000 2.323 64 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 64 D C 1.663 177.945 176.300 -0.029 0.000 1.129 64 D CA 1.102 55.117 54.000 0.026 0.000 0.865 64 D CB -0.718 40.114 40.800 0.055 0.000 0.913 64 D HN 2.233 nan 8.370 nan 0.000 0.517 65 G N 1.282 110.039 108.800 -0.072 0.000 2.321 65 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.287 65 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.287 65 G C 0.624 175.477 174.900 -0.079 0.000 1.018 65 G CA 0.636 45.655 45.100 -0.135 0.000 0.855 65 G HN 0.547 nan 8.290 nan 0.000 0.507 66 N N -1.072 117.601 118.700 -0.045 0.000 2.081 66 N HA 0.108 4.848 4.740 -0.000 0.000 0.230 66 N C -0.215 175.181 175.510 -0.191 0.000 1.351 66 N CA -0.153 52.846 53.050 -0.085 0.000 0.840 66 N CB 0.598 38.958 38.487 -0.212 0.000 1.189 66 N HN 0.533 nan 8.380 nan 0.000 0.503 67 H N 0.000 119.039 119.070 -0.052 0.000 2.646 67 H HA 0.314 4.870 4.556 -0.000 0.000 0.328 67 H C -0.129 175.111 175.328 -0.147 0.000 0.998 67 H CA -0.620 55.316 56.048 -0.187 0.000 1.225 67 H CB 1.140 30.731 29.762 -0.284 0.000 1.457 67 H HN 0.047 nan 8.280 nan 0.000 0.505 68 T N 0.201 114.742 114.554 -0.022 0.000 2.856 68 T HA -0.120 4.230 4.350 -0.000 0.000 0.329 68 T C 1.367 176.266 174.700 0.332 0.000 1.094 68 T CA -0.252 61.797 62.100 -0.084 0.000 1.112 68 T CB 0.564 69.483 68.868 0.084 0.000 1.009 68 T HN 0.442 nan 8.240 nan 0.000 0.550 69 F N 0.623 120.740 119.950 0.277 0.000 2.091 69 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 69 F C 1.399 177.274 175.800 0.126 0.000 1.103 69 F CA 1.529 59.632 58.000 0.171 0.000 1.228 69 F CB -0.181 38.861 39.000 0.070 0.000 0.984 69 F HN 0.532 nan 8.300 nan 0.000 0.477 70 F N -0.756 119.338 119.950 0.239 0.000 2.925 70 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 70 F C 0.117 175.991 175.800 0.124 0.000 1.189 70 F CA -0.675 57.409 58.000 0.140 0.000 1.346 70 F CB -1.477 37.605 39.000 0.136 0.000 0.954 70 F HN -0.151 nan 8.300 nan 0.000 0.506 71 H N 1.596 120.762 119.070 0.161 0.000 3.157 71 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 71 H C 0.208 175.593 175.328 0.096 0.000 0.961 71 H CA 0.486 56.619 56.048 0.141 0.000 1.428 71 H CB 0.205 30.050 29.762 0.138 0.000 1.459 71 H HN 0.126 nan 8.280 nan 0.000 0.566 72 N N 6.618 125.123 118.700 -0.324 0.000 2.558 72 N HA 0.197 4.937 4.740 -0.000 0.000 0.242 72 N C -2.137 173.156 175.510 -0.362 0.000 0.979 72 N CA -2.513 50.400 53.050 -0.229 0.000 0.931 72 N CB 1.423 39.877 38.487 -0.056 0.000 1.122 72 N HN 0.388 nan 8.380 nan 0.000 0.508 73 P HA -0.245 nan 4.420 nan 0.000 0.220 73 P C 1.267 178.576 177.300 0.014 0.000 1.155 73 P CA 1.437 64.480 63.100 -0.094 0.000 0.880 73 P CB 0.336 32.045 31.700 0.016 0.000 0.790 74 R N 0.053 120.531 120.500 -0.036 0.000 2.062 74 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 74 R C 1.636 177.903 176.300 -0.054 0.000 1.136 74 R CA 2.224 58.281 56.100 -0.072 0.000 0.948 74 R CB -0.510 29.727 30.300 -0.104 0.000 0.845 74 R HN 0.181 nan 8.270 nan 0.000 0.430 75 V N -2.377 117.556 119.914 0.032 0.000 3.621 75 V HA 0.282 4.402 4.120 -0.000 0.000 0.285 75 V C -0.466 175.813 176.094 0.308 0.000 1.346 75 V CA -0.091 62.300 62.300 0.151 0.000 1.104 75 V CB -0.263 31.582 31.823 0.037 0.000 0.913 75 V HN 0.175 nan 8.190 nan 0.000 0.432 76 N N 3.213 122.052 118.700 0.232 0.000 2.518 76 N HA 0.488 5.228 4.740 -0.000 0.000 0.254 76 N C -3.011 172.592 175.510 0.155 0.000 0.979 76 N CA -1.336 51.792 53.050 0.131 0.000 0.930 76 N CB 2.383 40.877 38.487 0.012 0.000 1.152 76 N HN 0.285 nan 8.380 nan 0.000 0.505 77 P HA 0.193 nan 4.420 nan 0.000 0.281 77 P C -0.559 176.801 177.300 0.099 0.000 1.249 77 P CA -0.581 62.398 63.100 -0.202 0.000 0.810 77 P CB 1.394 32.765 31.700 -0.548 0.000 1.008 78 L N 4.549 125.832 121.223 0.101 0.000 2.505 78 L HA 0.229 4.569 4.340 -0.000 0.000 0.226 78 L C -1.133 175.808 176.870 0.119 0.000 1.211 78 L CA -1.698 53.178 54.840 0.060 0.000 0.828 78 L CB -1.019 41.008 42.059 -0.052 0.000 1.331 78 L HN 0.307 nan 8.230 nan 0.000 0.513 79 P HA -0.086 nan 4.420 nan 0.000 0.219 79 P C 1.410 178.830 177.300 0.199 0.000 1.150 79 P CA 1.371 64.545 63.100 0.124 0.000 0.814 79 P CB 0.099 31.828 31.700 0.048 0.000 0.787 80 T N -4.112 110.478 114.554 0.060 0.000 2.812 80 T HA 0.244 4.594 4.350 -0.000 0.000 0.264 80 T C 0.991 175.540 174.700 -0.251 0.000 1.042 80 T CA 1.087 63.175 62.100 -0.019 0.000 1.140 80 T CB -0.636 68.194 68.868 -0.063 0.000 0.870 80 T HN 0.198 nan 8.240 nan 0.000 0.445 81 G N -0.951 107.565 108.800 -0.474 0.000 2.313 81 G HA2 0.386 4.346 3.960 -0.000 0.000 0.296 81 G HA3 0.386 4.346 3.960 -0.000 0.000 0.296 81 G C -1.716 172.843 174.900 -0.569 0.000 1.356 81 G CA -1.112 43.227 45.100 -1.268 0.000 0.833 81 G HN 0.180 nan 8.290 nan 0.000 0.552 82 Y N 1.261 121.288 120.300 -0.455 0.000 2.788 82 Y HA 0.073 4.623 4.550 -0.000 0.000 0.341 82 Y C 2.290 178.167 175.900 -0.039 0.000 1.258 82 Y CA 0.831 58.876 58.100 -0.091 0.000 1.503 82 Y CB 0.656 39.092 38.460 -0.040 0.000 1.325 82 Y HN 0.621 nan 8.280 nan 0.000 0.614 83 E N 1.686 122.070 120.200 0.307 0.000 2.108 83 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 83 E C 0.482 177.159 176.600 0.128 0.000 1.022 83 E CA 1.866 58.403 56.400 0.229 0.000 0.823 83 E CB 0.107 29.977 29.700 0.283 0.000 0.744 83 E HN 0.611 nan 8.360 nan 0.000 0.456 84 K N 0.000 120.461 120.400 0.101 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.312 56.287 0.041 0.000 0.838 84 K CB 0.000 32.520 32.500 0.033 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543